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Package CHEM
::
Package Structure
::
Package Struct3d
:: Module spe
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Module spe
Functions
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]
get13Atoms
(
bond
)
get14Atoms
(
bond
)
makePosMatrix
(
pos1
,
pos2
,
pos3
,
pos4
)
grad_det
(
mat
,
index
)
getBondKind
(
bond
)
getAtomKind
(
atom
)
applyDistanceConstr
(
mol
,
dConstraints
,
lambda_d
,
dlambda_d
,
eps
,
pos
)
applyVolumeConstr
(
mol
,
vConstraints
,
lambda_v
,
dlamba_v
,
pos
)
readConstraintFile
(
filename
)
speBuild
(
mol
,
dConstr_l
,
dConstr_u
,
vConstr_l
,
vConstr_u
,
atomRadii
)
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